1-ethyl-3-(hydroxymethyl)-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide

• ChemBase编号: 765366
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c12c(n(nc1CO)CC)CCN(C(=O)Nc1cc3c(OC(C3)C)cc1)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)Nc1ccc2c(c1)CC(O2)C)CC
• InChI: InChI=1S/C19H24N4O3/c1-3-23-17-6-7-22(10-15(17)16(11-24)21-23)19(25)20-14-4-5-18-13(9-14)8-12(2)26-18/h4-5,9,12,24H,3,6-8,10-11H2,1-2H3,(H,20,25)
• InChIKey: PUUXZSNWFIQSDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(hydroxymethyl)-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• IUPAC传统名: 1-ethyl-3-(hydroxymethyl)-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• 别名: 1-ethyl-3-(hydroxymethyl)-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.668402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1779951
• LogD (pH = 7.4): 1.178006
• Log P: 1.1780064
• 摩尔折射率: 111.4385 cm^3
• 极化性: 37.17282 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.31
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3